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chemgraph-loop

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History: 20 commits

rockyaaos's picture

README: full dev/ops doc

ae98bf4 verified about 1 month ago

precomputed
expand thermo to all 10 molecules (IR stays <=4-atom) about 1 month ago
src
ChemGraph Loop: guarded real-agent API (EMT/TBLite single-point energy) about 1 month ago
.gitattributes

1.52 kB
initial commit about 1 month ago
Dockerfile

998 Bytes
v2: NL parsing + rich output + cached heavy tasks about 1 month ago
LICENSE

11.4 kB
ChemGraph Loop: guarded real-agent API (EMT/TBLite single-point energy) about 1 month ago
README.md

5.22 kB
README: full dev/ops doc about 1 month ago
app.py

15.8 kB
clarification node: converse for out-of-scope molecules / unavailable tasks; per-task availability; no-derivative matching about 1 month ago
cg_extract.py

8.01 kB
clean calculator label for live runs (parse type/method from repr) about 1 month ago
config.toml

2.21 kB
ChemGraph Loop: guarded real-agent API (EMT/TBLite single-point energy) about 1 month ago
pyproject.toml

3.17 kB
ChemGraph Loop: guarded real-agent API (EMT/TBLite single-point energy) about 1 month ago